Investigating the structural, electronic, optical, and mechanical properties of the novel perovskite Mg3NX3 (X = F, Cl, Br, I) to harness solar brilliance

Inorganic perovskites have emerged as promising candidates in solar technology due to their distinctive optical, electronic, and structural characteristics. This computational study employs Density Functional Theory (DFT) to explore the effects of anionic substitution (X = F, Cl, Br, I) in the Mg3NX3 system. The results shed light on how these anionic variations influence the material's properties, with each compound showing thermal stability and a negative formation enthalpy. The Mg3NF3, Mg3NCl3, Mg3NBr3, and Mg3NI3 variants exhibit direct bandgaps of 3.398 eV, 2.126 eV, 1.087 eV, and 0.239 eV, respectively, demonstrating semiconducting behavior and inherent brittleness. Notably, Mg3NI3 presents superior optical characteristics in the visible spectrum, while Mg3NF3 shows high absorption and conductivity in the UV region. These findings provide valuable insights for the experimental design and optimization of Mg3NX3 (X = F, Cl, Br, I) materials in solar cell applications and optoelectronic devices.